4-chloro-N-[1-[(1R,5S)-3-(6-fluoroimidazo[4,5-b]pyridin-3-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide

C22H22ClFN4O — CID 153288852

IUPAC4-chloro-N-[1-[(1R,5S)-3-(6-fluoroimidazo[4,5-b]pyridin-3-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
SMILESCCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(n3cnc4cc(F)cnc43)C[C@@H]12
InChIInChI=1S/C22H22ClFN4O/c1-2-18(27-22(29)12-3-5-13(23)6-4-12)20-16-8-15(9-17(16)20)28-11-26-19-7-14(24)10-25-21(19)28/h3-7,10-11,15-18,20H,2,8-9H2,1H3,(H,27,29)/t15?,16-,17+,18?,20?
InChIKeyRWIAEKZOLXVTFR-QBZDVNTPSA-N
MW412.90 g/mol
LogP4.63
Rot. Bonds5

About 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroimidazo[4,5-b]pyridin-3-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide

4-chloro-N-[1-[(1R,5S)-3-(6-fluoroimidazo[4,5-b]pyridin-3-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide (PubChem CID 153288852) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroimidazo[4,5-b]pyridin-3-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(1R,5S)-3-(6-fluoroimidazo[4,5-b]pyridin-3-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
PubChem CID153288852
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name4-chloro-N-[1-[(1R,5S)-3-(6-fluoroimidazo[4,5-b]pyridin-3-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
SMILESCCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(n3cnc4cc(F)cnc43)C[C@@H]12
InChIInChI=1S/C22H22ClFN4O/c1-2-18(27-22(29)12-3-5-13(23)6-4-12)20-16-8-15(9-17(16)20)28-11-26-19-7-14(24)10-25-21(19)28/h3-7,10-11,15-18,20H,2,8-9H2,1H3,(H,27,29)/t15?,16-,17+,18?,20?
InChIKeyRWIAEKZOLXVTFR-QBZDVNTPSA-N
XLogP4.63
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroimidazo[4,5-b]pyridin-3-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide?
The IUPAC name of 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroimidazo[4,5-b]pyridin-3-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide (CID 153288852) is 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroimidazo[4,5-b]pyridin-3-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroimidazo[4,5-b]pyridin-3-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroimidazo[4,5-b]pyridin-3-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide is CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(n3cnc4cc(F)cnc43)C[C@@H]12.
What is the InChIKey of 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroimidazo[4,5-b]pyridin-3-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide?
The InChIKey is RWIAEKZOLXVTFR-QBZDVNTPSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c1-2-18(27-22(29)12-3-5-13(23)6-4-12)20-16-8-15(9-17(16)20)28-11-26-19-7-14(24)10-25-21(19)28/h3-7,10-11,15-18,20H,2,8-9H2,1H3,(H,27,29)/t15?,16-,17+,18?,20?.
What are the key properties of 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroimidazo[4,5-b]pyridin-3-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide?
4-chloro-N-[1-[(1R,5S)-3-(6-fluoroimidazo[4,5-b]pyridin-3-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide has a molecular weight of 412.90 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(1R,5S)-3-(6-fluoroimidazo[4,5-b]pyridin-3-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide is sourced from PubChem (CID 153288852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).